Crystallography Open Database

Information card for entry 2020882

2020881 << 2020882 >> 2020883

Preview

Coordinates	2020882.cif
Structure factors	2020882.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Hexakis[μ~2~-5-(3-phenylprop-2-enamido)-1<i>H</i>-1,2,3,4-tetrazol-1-ido-κ^3^<i>N</i>^1^,<i>O</i>:<i>N</i>^2^]tricadmium(II)
Formula	C60 H48 Cd3 N30 O6
Calculated formula	C60 H48 Cd3 N30 O6
SMILES	[Cd]12345[O]=C(/C=C/c6ccccc6)Nc6n3[n]([Cd]37([n]8n4c(nn8)NC(=[O]1)/C=C/c1ccccc1)([n]1n4[Cd]89([O]=C(/C=C/c%10ccccc%10)Nc4nn1)([O]=C(/C=C/c1ccccc1)Nc1n8[n]3nn1)[O]=C(Nc1n9[n]7nn1)/C=C/c1ccccc1)[n]1n5c(nn1)NC(/C=C/c1ccccc1)=[O]2)nn6
Title of publication	Manganese(II), lead(II) and cadmium(II) coordination complexes containing a tetrazole-based acylamide ligand: synthesis and the influence of the metal ions on the structures
Authors of publication	Lin, Xiao-Ying; Zheng, Qin-Qin; Gong, Ling-Zhu; Liu, Ya-Min; Liu, Min-Yi; Liu, Xin-Zhong
Journal of publication	Acta Crystallographica Section C
Year of publication	2018
Journal volume	74
Journal issue	2
a	20.035 ± 0.004 Å
b	13.401 ± 0.003 Å
c	25.119 ± 0.005 Å
α	90°
β	106.58 ± 0.03°
γ	90°
Cell volume	6464 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0642
Weighted residual factors for all reflections included in the refinement	0.0692
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
205156 (current)	2018-01-13	cif/ hkl/ Adding structures of 2020880, 2020881, 2020882 via cif-deposit CGI script.	2020882.cif 2020882.hkl